(3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide

C21H25N3O5 — CID 122438161

IUPAC(3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
SMILESCOc1ccc(NC(=O)N2Cc3ccc(C(=O)NO)cc3OC[C@H]2C(C)C)cc1
InChIInChI=1S/C21H25N3O5/c1-13(2)18-12-29-19-10-14(20(25)23-27)4-5-15(19)11-24(18)21(26)22-16-6-8-17(28-3)9-7-16/h4-10,13,18,27H,11-12H2,1-3H3,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeySQJLJNBMYZYVIR-SFHVURJKSA-N
MW399.45 g/mol
LogP3.27
Rot. Bonds4

About (3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide

(3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide (PubChem CID 122438161) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name(3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
PubChem CID122438161
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
SMILESCOc1ccc(NC(=O)N2Cc3ccc(C(=O)NO)cc3OC[C@H]2C(C)C)cc1
InChIInChI=1S/C21H25N3O5/c1-13(2)18-12-29-19-10-14(20(25)23-27)4-5-15(19)11-24(18)21(26)22-16-6-8-17(28-3)9-7-16/h4-10,13,18,27H,11-12H2,1-3H3,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeySQJLJNBMYZYVIR-SFHVURJKSA-N
XLogP3.27
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 131748909
N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138551125
methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161459272
N-hydroxy-4-methyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438063
(3S)-8-N-hydroxy-3-methyl-4-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide;sulfane
CID 161487776
8-N-hydroxy-4-N,4-N,3-trimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438085
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247
8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437745
(3S)-8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437741
4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438186
(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158942323

Frequently Asked Questions

What is the IUPAC name of (3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide?
The IUPAC name of (3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide (CID 122438161) is (3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide.
What is the SMILES notation for (3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide?
The canonical SMILES for (3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide is COc1ccc(NC(=O)N2Cc3ccc(C(=O)NO)cc3OC[C@H]2C(C)C)cc1.
What is the InChIKey of (3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide?
The InChIKey is SQJLJNBMYZYVIR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13(2)18-12-29-19-10-14(20(25)23-27)4-5-15(19)11-24(18)21(26)22-16-6-8-17(28-3)9-7-16/h4-10,13,18,27H,11-12H2,1-3H3,(H,22,26)(H,23,25)/t18-/m0/s1.
What are the key properties of (3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide?
(3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide is sourced from PubChem (CID 122438161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).